GENERAL INFO

Title: 000083537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 Cl 1 O 2 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.69104895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9634 0.0325 1.1298 3.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0268 -64.5889 -74.2306 -1.1361 4.7463 3.3367

JOB |

Energies

Energy Value Units
SCF Done: -1097.69100640 Eh
Zero-point correction 0.176041 Eh
Thermal correction to Energy 0.190505 Eh
Thermal correction to Enthalpy 0.191449 Eh
Thermal correction to Gibbs Free Energy 0.132317 Eh
Sum of electronic and zero-point Energies -1097.514965 Eh
Sum of electronic and thermal Energies -1097.500501 Eh
Sum of electronic and thermal Enthalpies -1097.499557 Eh
Sum of electronic and thermal Free Energies -1097.558690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0613 0.1133 0.8216 3.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9122 -65.3362 -72.5790 -1.9704 -3.7617 -4.0052

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